(2S)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(1-phenylethyl)propanamide

• ChemBase ID: 202882
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC(c1ccccc1)C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NC(c1ccccc1)C
• InChI: InChI=1S/C25H26N4O3/c1-15(17-9-5-4-6-10-17)26-22(30)16(2)29-23(31)25(3)21-19(13-14-28(25)24(29)32)18-11-7-8-12-20(18)27-21/h4-12,15-16,27H,13-14H2,1-3H3,(H,26,30)/t15?,16-,25-/m0/s1
• InChIKey: AFZQGJCVAKLESL-VNIRGASOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: (2S)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(1-phenylethyl)propanamide

Database IDs

• PubChem SID: 164258792
• PubChem CID: 16400414

CALCULATED PROPERTIES

• Acid pKa: 14.045487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0295076
• LogD (pH = 7.4): 3.0295076
• Log P: 3.0295076
• Molar Refractivity: 120.5131 cm^3
• Polarizability: 47.539154 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds